7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

C33H32F8N6O5 — CID 90433743

IUPAC7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCN1N(Cc2ccc(OCCOCCN)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2
InChIInChI=1S/C33H32F8N6O5/c1-46-31(8-2-3-9-31)28(48)25(30(50)47(46)16-18-4-7-23(27(35)26(18)34)52-13-12-51-11-10-42)29(49)45-21-6-5-19(32(36,37)38)14-20(21)22-15-24(33(39,40)41)44-17-43-22/h4-7,14-15,17,48H,2-3,8-13,16,42H2,1H3,(H,45,49)
InChIKeyYRHIJAMFIBXWKQ-UHFFFAOYSA-N
MW744.64 g/mol
LogP5.77
Rot. Bonds11

About 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (PubChem CID 90433743) has the molecular formula C33H32F8N6O5 and a molecular weight of 744.64 g/mol. Its IUPAC name is 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.

Molecular Properties

Compound Name7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
PubChem CID90433743
Molecular FormulaC33H32F8N6O5
Molecular Weight744.64 g/mol
Exact Mass744.23
IUPAC Name7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCN1N(Cc2ccc(OCCOCCN)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2
InChIInChI=1S/C33H32F8N6O5/c1-46-31(8-2-3-9-31)28(48)25(30(50)47(46)16-18-4-7-23(27(35)26(18)34)52-13-12-51-11-10-42)29(49)45-21-6-5-19(32(36,37)38)14-20(21)22-15-24(33(39,40)41)44-17-43-22/h4-7,14-15,17,48H,2-3,8-13,16,42H2,1H3,(H,45,49)
InChIKeyYRHIJAMFIBXWKQ-UHFFFAOYSA-N
XLogP5.77
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.64
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The IUPAC name of 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (CID 90433743) is 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.
What is the SMILES notation for 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The canonical SMILES for 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is CN1N(Cc2ccc(OCCOCCN)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2.
What is the InChIKey of 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The InChIKey is YRHIJAMFIBXWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F8N6O5/c1-46-31(8-2-3-9-31)28(48)25(30(50)47(46)16-18-4-7-23(27(35)26(18)34)52-13-12-51-11-10-42)29(49)45-21-6-5-19(32(36,37)38)14-20(21)22-15-24(33(39,40)41)44-17-43-22/h4-7,14-15,17,48H,2-3,8-13,16,42H2,1H3,(H,45,49).
What are the key properties of 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide has a molecular weight of 744.64 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(2-aminoethoxy)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is sourced from PubChem (CID 90433743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).